Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study
文献类型：期刊论文
| 作者 | Han, Cheng1,2; Zhang, Caili1,2; Liu, Xinglong1,2; Huang, Hui1,2; Zhuang, Shengyi1,2; Han, Peide1,2; Wu, Xiaolei3
|
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2015-07-01 |
| 卷号 | 21期号:7页码:181 |
| 通讯作者邮箱 | zcl2016@126.com ; hanpeide@126.com |
| 关键词 | gamma-Fe Oxidation Dissolution corrosion Adsorption Electrode potential First-principles study |
| ISSN号 | 1610-2940 |
| 产权排序 | [Han, Cheng; Zhang, Caili; Liu, Xinglong; Huang, Hui; Zhuang, Shengyi; Han, Peide] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China; [Han, Cheng; Zhang, Caili; Liu, Xinglong; Huang, Hui; Zhuang, Shengyi; Han, Peide] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China; [Wu, Xiaolei] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China |
| 通讯作者 | Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China. |
| 中文摘要 | Effects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of gamma-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion. |
| 英文摘要 | Effects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of gamma-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion. |
| 学科主题 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 分类号 | 二类/Q2 |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 关键词[WOS] | OXYGEN-ADSORPTION ; 1ST PRINCIPLES ; FE(100) SURFACE ; FE ; 1ST-PRINCIPLES ; FE(110) ; IRON ; SEGREGATION ; TEMPERATURE ; MECHANISM |
| 收录类别 | SCI |
| 原文出处 | http://dx.doi.org/10.1007/s00894-015-2719-9 |
| 语种 | 英语 |
| WOS记录号 | WOS:000357458400011 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/55334]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 作者单位 | 1.Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China 2.Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Cheng,Zhang, Caili,Liu, Xinglong,et al. Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study[J]. JOURNAL OF MOLECULAR MODELING,2015,21(7):181. |
| APA | Han, Cheng.,Zhang, Caili.,Liu, Xinglong.,Huang, Hui.,Zhuang, Shengyi.,...&Wu, Xiaolei.(2015).Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study.JOURNAL OF MOLECULAR MODELING,21(7),181. |
| MLA | Han, Cheng,et al."Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study".JOURNAL OF MOLECULAR MODELING 21.7(2015):181. |
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来源：力学研究所
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